PTBP Documentation

Contents:

  • PTBP_Lab
    • Methodology in brief
    • Overall Performance of All Elements
    • See also
    • Citation
  • PTBPlus
    • Introduction
    • Method
    • Results
      • QM7x — small organic molecules (PBE0+MBD reference)
      • Tungsten — transition-metal materials (PBE reference)
      • MD22 — CCSD(T) benchmark (Benzene, Malonaldehyde, Toluene)
    • Takeaways
    • Citation
  • SKF File Download
    • Options
      • 1. Select parameter set
      • 2. Choose elements
      • 3. Generate and download
    • How to use the SKFs in DFTB+
PTBP Documentation
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